1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one

C21H22F3N3O2 — CID 169205317

IUPAC1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC=C(/C(=N/C=C\C)C(=C)Oc2ccc(C(C)(F)F)nc2)CC1
InChIInChI=1S/C21H22F3N3O2/c1-5-10-25-19(16-8-11-27(12-9-16)20(28)14(2)22)15(3)29-17-6-7-18(26-13-17)21(4,23)24/h5-8,10,13H,2-3,9,11-12H2,1,4H3/b10-5-,25-19+
InChIKeyKNVAJMRKUYKOHL-ADRFGFKZSA-N
MW405.42 g/mol
LogP4.70
Rot. Bonds7

About 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one

1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one (PubChem CID 169205317) has the molecular formula C21H22F3N3O2 and a molecular weight of 405.42 g/mol. Its IUPAC name is 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one
PubChem CID169205317
Molecular FormulaC21H22F3N3O2
Molecular Weight405.42 g/mol
Exact Mass405.17
IUPAC Name1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one
SMILESC=C(F)C(=O)N1CC=C(/C(=N/C=C\C)C(=C)Oc2ccc(C(C)(F)F)nc2)CC1
InChIInChI=1S/C21H22F3N3O2/c1-5-10-25-19(16-8-11-27(12-9-16)20(28)14(2)22)15(3)29-17-6-7-18(26-13-17)21(4,23)24/h5-8,10,13H,2-3,9,11-12H2,1,4H3/b10-5-,25-19+
InChIKeyKNVAJMRKUYKOHL-ADRFGFKZSA-N
XLogP4.70
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one?
The IUPAC name of 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one (CID 169205317) is 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one.
What is the SMILES notation for 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one?
The canonical SMILES for 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one is C=C(F)C(=O)N1CC=C(/C(=N/C=C\C)C(=C)Oc2ccc(C(C)(F)F)nc2)CC1.
What is the InChIKey of 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one?
The InChIKey is KNVAJMRKUYKOHL-ADRFGFKZSA-N. The full InChI is InChI=1S/C21H22F3N3O2/c1-5-10-25-19(16-8-11-27(12-9-16)20(28)14(2)22)15(3)29-17-6-7-18(26-13-17)21(4,23)24/h5-8,10,13H,2-3,9,11-12H2,1,4H3/b10-5-,25-19+.
What are the key properties of 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one?
1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one has a molecular weight of 405.42 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[C-[1-[[6-(1,1-difluoroethyl)-3-pyridinyl]oxy]ethenyl]-N-[(Z)-prop-1-enyl]carbonimidoyl]-3,6-dihydro-2H-pyridin-1-yl]-2-fluoroprop-2-en-1-one is sourced from PubChem (CID 169205317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).